Mrv0541 02241203392D          

 10  9  0  0  1  0            999 V2000
   19.6549   -9.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6549   -8.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9404   -9.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3694   -7.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3694   -8.1351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6549   -6.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9404  -10.6102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0838   -8.5476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6549   -6.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9404   -7.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  1  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012114

> <DATABASE_NAME>
bmdb

> <SMILES>
NCCC[C@H](N)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1

> <INCHI_KEY>
QKEWQOJCHPFEAF-YFKPBYRVSA-N

> <FORMULA>
C6H14N2O2

> <MOLECULAR_WEIGHT>
146.1876

> <EXACT_MASS>
146.105527702

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.918845444954371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3,6-diaminohexanoic acid

> <ALOGPS_LOGP>
-3.56

> <JCHEM_LOGP>
-3.6856497783945392

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.249857453142085

> <JCHEM_PKA_STRONGEST_BASIC>
10.70976217116247

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
37.8328

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3,6-diaminohexanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012114

> <GENERIC_NAME>
(3S)-3,6-Diaminohexanoate

$$$$